2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate

C22H29N5O7 — CID 978556

IUPAC2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C22H29N5O7/c1-24(2)7-8-26-13-23-19-17(26)20(28)27(22(30)25(19)3)9-10-34-21(29)14-11-15(31-4)18(33-6)16(12-14)32-5/h11-13H,7-10H2,1-6H3
InChIKeyJECRUKXOOIBUNX-UHFFFAOYSA-N
MW475.50 g/mol
LogP0.34
Rot. Bonds10

About 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate

2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 978556) has the molecular formula C22H29N5O7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
PubChem CID978556
Molecular FormulaC22H29N5O7
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Name2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C22H29N5O7/c1-24(2)7-8-26-13-23-19-17(26)20(28)27(22(30)25(19)3)9-10-34-21(29)14-11-15(31-4)18(33-6)16(12-14)32-5/h11-13H,7-10H2,1-6H3
InChIKeyJECRUKXOOIBUNX-UHFFFAOYSA-N
XLogP0.34
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate (CID 978556) is 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC.
What is the InChIKey of 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is JECRUKXOOIBUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O7/c1-24(2)7-8-26-13-23-19-17(26)20(28)27(22(30)25(19)3)9-10-34-21(29)14-11-15(31-4)18(33-6)16(12-14)32-5/h11-13H,7-10H2,1-6H3.
What are the key properties of 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 475.50 g/mol, XLogP of 0.34, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 978556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).